(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate

C8H6F4O5S2 — CID 174416516

IUPAC(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate
SMILESCS(=O)(=O)c1cc(F)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H6F4O5S2/c1-18(13,14)7-3-5(9)2-6(4-7)17-19(15,16)8(10,11)12/h2-4H,1H3
InChIKeyNPRFWBRSBMZBHT-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.46
Rot. Bonds3

About (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate

(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate (PubChem CID 174416516) has the molecular formula C8H6F4O5S2 and a molecular weight of 322.26 g/mol. Its IUPAC name is (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate
PubChem CID174416516
Molecular FormulaC8H6F4O5S2
Molecular Weight322.26 g/mol
Exact Mass321.96
IUPAC Name(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate
SMILESCS(=O)(=O)c1cc(F)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H6F4O5S2/c1-18(13,14)7-3-5(9)2-6(4-7)17-19(15,16)8(10,11)12/h2-4H,1H3
InChIKeyNPRFWBRSBMZBHT-UHFFFAOYSA-N
XLogP1.46
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate (CID 174416516) is (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate is CS(=O)(=O)c1cc(F)cc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate?
The InChIKey is NPRFWBRSBMZBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O5S2/c1-18(13,14)7-3-5(9)2-6(4-7)17-19(15,16)8(10,11)12/h2-4H,1H3.
What are the key properties of (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate?
(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate has a molecular weight of 322.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 174416516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).